2-[2-(2-{4-[(4-chlorophenyl)(phenyl)methyl](2H8)piperazin-1-yl}ethoxy)ethoxy]ethan-1-ol

• ChemBase ID: 168807
• Molecular Formular: C23H31ClN2O3
• Molecular Mass: 418.95684
• Monoisotopic Mass: 418.20232054
• SMILES: c1c(ccc(c1)C(N1CCN(CC1)CCOCCOCCO)c1ccccc1)Cl
• Canonical SMILES: OCCOCCOCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C23H31ClN2O3/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27/h1-9,23,27H,10-19H2
• InChIKey: VUFOCTSXHUWGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{4-[(4-chlorophenyl)(phenyl)methyl](^2H₈)piperazin-1-yl}ethoxy)ethoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(2-{4-[(4-chlorophenyl)(phenyl)methyl](^2H₈)piperazin-1-yl}ethoxy)ethoxy]ethanol
• Synonyms: 2-[2-[2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]ethoxy]ethanol-d8; 1-(p-Chlorobenzhydryl)-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]piperazine-d8; 2-[2-[2-[4-(p-Chloro-α-phenylbenzyl)-1-piperazinyl]ethoxy]ethoxy]ethanol-d8; Etodroxyzine-d8; Hydrochlorbenzethylamine-d8; Etodroxizine-d8

Database IDs

• PubChem SID: 162262939
• PubChem CID: 71316690

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0736052
• LogD (pH = 7.4): 2.8080828
• Log P: 3.365994
• Molar Refractivity: 118.1177 cm^3
• Polarizability: 46.360634 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E933122

Labelled analogue of Etodroxizine, a piperazine antihistimine.

REFERENCES

• Wolffgramm, J. et al.: Arzneim.-Forsch., 38, 885 (1988)
• Maurer, H. et al.: Fres. Zeitsch. Anal. Chem., 331, 744 (1988)